Molecule card · MolClass #1839
Gelsemine
Gelsemine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GelsemineFlucanozole Synergizer · compound_name56463531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1839
- InChIKey
- NFYYATWFXNPTRM-CLIGSAHWSA-N
- Canonical SMILES
- C=CC26(CN(C)C5C1COC(CC12)C4(C(=O)Nc3ccccc34)C56)
- Standard InChI
- InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17+,19-,20-/m0/s1
- Stored Murcko scaffold
- O1CC2C3NCC4C2CC1C5([CH]Nc6ccccc65)C34
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.444
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Gelsemine
Antifungal Pump Inhibitors
Dataset #18 · 56463531